Chemoinformaics analysis of Methyl isopulegone
Molecular Weight | 166.264 | nRot | 1 |
Heavy Atom Molecular Weight | 148.12 | nRig | 8 |
Exact Molecular Weight | 166.136 | nRing | 1 |
Solubility: LogS | -3.239 | nHRing | 0 |
Solubility: LogP | 3.257 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 30 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 12 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 18 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 11 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 31.1743 |
nHD | 0 | BPOL | 18.9257 |
QED | 0.506 |
Synth | 3.753 |
Natural Product Likeliness | 2.06 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.101 |
Pgp-sub | 0.008 |
HIA | 0.006 |
CACO-2 | -4.477 |
MDCK | 0.0000163 |
BBB | 0.146 |
PPB | 0.932651 |
VDSS | 1.05 |
FU | 0.0738755 |
CYP1A2-inh | 0.745 |
CYP1A2-sub | 0.911 |
CYP2c19-inh | 0.346 |
CYP2c19-sub | 0.91 |
CYP2c9-inh | 0.204 |
CYP2c9-sub | 0.28 |
CYP2d6-inh | 0.427 |
CYP2d6-sub | 0.491 |
CYP3a4-inh | 0.12 |
CYP3a4-sub | 0.569 |
CL | 7.538 |
T12 | 0.584 |
hERG | 0.015 |
Ames | 0.036 |
ROA | 0.71 |
SkinSen | 0.392 |
Carcinogencity | 0.42 |
EI | 0.844 |
Respiratory | 0.96 |
NR-Aromatase | 0.007 |
Antiviral | No |
Prediction | 0.829632 |